CID 200712

Pentaerythritol, dibenzenesulfonate

Structural Information

Molecular Formula
C17H20O8S2
SMILES
C1=CC=C(C=C1)S(=O)(=O)OCC(CO)(CO)COS(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C17H20O8S2/c18-11-17(12-19,13-24-26(20,21)15-7-3-1-4-8-15)14-25-27(22,23)16-9-5-2-6-10-16/h1-10,18-19H,11-14H2
InChIKey
QQBPWEUZTBTTFD-UHFFFAOYSA-N
Compound name
[2-(benzenesulfonyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

416.05997 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.06725 194.1
[M+Na]+ 439.04919 198.2
[M-H]- 415.05269 196.5
[M+NH4]+ 434.09379 202.2
[M+K]+ 455.02313 193.6
[M+H-H2O]+ 399.05723 186.5
[M+HCOO]- 461.05817 201.8
[M+CH3COO]- 475.07382 209.3
[M+Na-2H]- 437.03464 200.4
[M]+ 416.05942 199.9
[M]- 416.06052 199.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe